Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIE D(BOAT)B3LYP(G)(0K).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity temperature=0. 001 ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2,112=-1000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17701 -1.22013 1.1034 C 0.41178 0. 1.42851 C -0.17701 1.22013 1.1034 C -0.17701 1.22013 -1.1034 C 0.41178 0. -1.42851 C -0.17701 -1.22013 -1.1034 H 0.34419 -2.14706 1.32853 H 1.48684 -0.00001 1.61503 H 1.48684 -0.00001 -1.61503 H -1.26086 -1.30019 -1.11302 H 0.34419 -2.14706 -1.32853 H -1.26086 -1.30019 1.11302 H 0.34418 2.14706 1.32855 H -1.26086 1.30018 1.11302 H -1.26086 1.30018 -1.11302 H 0.34418 2.14706 -1.32855 Add virtual bond connecting atoms C4 and C3 Dist= 4.17D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.17D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.21D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2068 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2068 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.226 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7248 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9397 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9534 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.507 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2692 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1467 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1475 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4947 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7248 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9389 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9548 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5071 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4263 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4947 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5071 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9548 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9389 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7248 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4263 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2692 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1475 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1467 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4945 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.507 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9534 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9397 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7248 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4264 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.493 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.493 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4929 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4929 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1929 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2727 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6684 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2028 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0339 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5005 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9848 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.124 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9848 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.124 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7567 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3857 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1929 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6703 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0338 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2725 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2049 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5008 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.984 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8918 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8918 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1241 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.984 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1241 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7568 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3873 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1929 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2725 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0338 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5008 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6703 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2049 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7568 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3873 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1929 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0339 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6684 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2727 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5005 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2028 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7567 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3857 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393229 0.000000 3 C 2.440263 1.393234 0.000000 4 C 3.290110 2.871578 2.206790 0.000000 5 C 2.871579 2.857026 2.871578 1.393234 0.000000 6 C 2.206798 2.871579 3.290110 2.440263 1.393229 7 H 1.086980 2.150444 3.414718 4.186152 3.495097 8 H 2.125763 1.091123 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091123 10 H 2.468530 3.308714 3.526931 2.743511 2.141904 11 H 2.654265 3.495097 4.186152 3.414718 2.150444 12 H 1.086845 2.141904 2.743511 3.526931 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448988 0.000000 9 H 2.125763 3.818376 3.230056 0.000000 10 H 1.086845 3.042125 4.084431 3.080967 0.000000 11 H 1.086980 2.657060 3.818376 2.448988 1.827517 12 H 2.468530 1.827517 3.080967 4.084431 2.226034 13 H 4.186167 4.294116 2.449012 3.818411 4.518954 14 H 3.526923 3.808684 3.080973 4.084433 3.423031 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049705 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042125 0.000000 13 H 5.049705 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423031 3.042140 2.226030 0.000000 16 H 4.294116 4.518954 2.657106 3.042140 1.827516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422179 3.5667496 2.2801919 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1421386395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.14D-02 1.33D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.20D-02 4.18D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.45D-04 2.24D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 7.87D-07 1.44D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.70D-09 8.06D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.20D-12 3.58D-07. 8 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.49D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 152 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47614 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64808 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79565 0.83968 0.85406 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89974 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01387 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21504 1.21867 1.27791 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53244 1.60698 1.64508 Alpha virt. eigenvalues -- 1.73587 1.78199 1.81252 1.86671 1.89386 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05803 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13694 2.17972 2.25902 2.25986 Alpha virt. eigenvalues -- 2.30128 2.31339 2.35458 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58138 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89333 4.11764 4.27092 4.29063 4.38717 Alpha virt. eigenvalues -- 4.42737 4.53557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092598 0.566546 -0.042818 -0.021187 -0.023304 0.107700 2 C 0.566546 4.723764 0.566540 -0.023304 -0.041553 -0.023304 3 C -0.042818 0.566540 5.092597 0.107708 -0.023304 -0.021187 4 C -0.021187 -0.023304 0.107708 5.092597 0.566540 -0.042818 5 C -0.023304 -0.041553 -0.023304 0.566540 4.723764 0.566546 6 C 0.107700 -0.023304 -0.021187 -0.042818 0.566546 5.092598 7 H 0.364836 -0.025870 0.005211 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054236 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054236 0.377110 -0.054237 10 H -0.013105 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005211 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013105 13 H 0.005211 -0.025870 0.364835 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013106 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013106 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364835 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013105 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054236 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054236 -0.008937 0.005211 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013105 7 H 0.567531 -0.007038 0.000054 0.000861 -0.001470 -0.041539 8 H -0.007038 0.617633 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617633 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575627 -0.041539 -0.003858 11 H -0.001470 0.000054 -0.007038 -0.041539 0.567531 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575627 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013106 -0.007180 4 C -0.007180 -0.013106 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007038 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567531 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575629 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575629 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567531 Mulliken charges: 1 1 C -0.338315 2 C -0.020189 3 C -0.338315 4 C -0.338315 5 C -0.020189 6 C -0.338315 7 H 0.144295 8 H 0.117064 9 H 0.117064 10 H 0.145582 11 H 0.144295 12 H 0.145582 13 H 0.144295 14 H 0.145582 15 H 0.145582 16 H 0.144295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048438 2 C 0.096875 3 C -0.048437 4 C -0.048437 5 C 0.096875 6 C -0.048438 APT charges: 1 1 C -0.877828 2 C -0.422197 3 C -0.877837 4 C -0.877837 5 C -0.422197 6 C -0.877828 7 H 0.507522 8 H 0.404799 9 H 0.404799 10 H 0.379008 11 H 0.507522 12 H 0.379008 13 H 0.507529 14 H 0.379004 15 H 0.379004 16 H 0.507529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008702 2 C -0.017398 3 C 0.008696 4 C 0.008696 5 C -0.017398 6 C 0.008702 Electronic spatial extent (au): = 605.5642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6114 YY= -35.5689 ZZ= -42.4834 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2765 YY= 2.3190 ZZ= -4.5955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2141 YYY= -0.0001 ZZZ= 0.0000 XYY= 1.5454 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.5303 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8290 YYYY= -319.1210 ZZZZ= -436.1737 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2660 XXZZ= -79.0204 YYZZ= -119.4807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251421386395D+02 E-N=-9.924316759182D+02 KE= 2.321693700235D+02 Symmetry A' KE= 1.160491765885D+02 Symmetry A" KE= 1.161201934350D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.666 0.000 140.161 0.000 0.000 124.898 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000923 0.000001742 0.000002222 2 6 -0.000005877 0.000000849 -0.000002664 3 6 0.000001764 -0.000003790 0.000001756 4 6 0.000001764 -0.000003790 -0.000001756 5 6 -0.000005877 0.000000849 0.000002664 6 6 0.000000923 0.000001742 -0.000002222 7 1 0.000000070 0.000000866 -0.000000166 8 1 -0.000000199 0.000001000 -0.000001176 9 1 -0.000000199 0.000001000 0.000001176 10 1 0.000001549 0.000000795 0.000001472 11 1 0.000000070 0.000000866 0.000000166 12 1 0.000001549 0.000000795 -0.000001472 13 1 0.000000269 -0.000001211 -0.000001313 14 1 0.000001501 -0.000000250 -0.000001214 15 1 0.000001501 -0.000000250 0.000001214 16 1 0.000000269 -0.000001211 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005877 RMS 0.000001906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006592 RMS 0.000001252 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03039 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01006 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02633 0.02653 0.02869 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05757 0.05827 0.06285 0.06346 0.09648 Eigenvalues --- 0.12038 0.12238 0.16239 0.30649 0.31630 Eigenvalues --- 0.34589 0.34926 0.35773 0.35991 0.35997 Eigenvalues --- 0.36082 0.36112 0.36372 0.37294 0.39965 Eigenvalues --- 0.42965 0.51424 Eigenvectors required to have negative eigenvalues: R7 R2 D16 D53 D34 1 -0.51637 0.51635 -0.15727 0.15727 -0.15727 D44 D6 D50 D40 D24 1 0.15727 0.11624 -0.11624 -0.11624 0.11624 RFO step: Lambda0=1.910125703D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.17024 0.00000 0.00000 -0.00002 -0.00002 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17023 0.00000 0.00000 -0.00001 -0.00001 4.17022 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20659 0.00000 0.00000 -0.00007 -0.00007 4.20653 R18 4.20659 0.00000 0.00000 -0.00006 -0.00006 4.20653 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04460 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A10 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A14 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80632 A17 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A18 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A23 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A24 2.04460 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A31 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A32 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A33 1.56194 0.00000 0.00000 0.00001 0.00001 1.56196 A34 1.56194 0.00000 0.00000 0.00001 0.00001 1.56196 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64537 0.00000 0.00000 0.00002 0.00002 -1.64535 D3 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31770 0.00000 0.00000 0.00002 0.00002 0.31772 D5 -0.59400 0.00000 0.00000 0.00002 0.00002 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00000 0.00000 -1.80442 D19 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D20 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D21 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D22 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64535 D23 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D24 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 D27 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D34 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D37 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D38 -1.64537 0.00000 0.00000 0.00001 0.00001 -1.64535 D39 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D40 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D41 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D42 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D45 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D46 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D47 0.59400 0.00000 0.00000 -0.00002 -0.00002 0.59399 D48 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D49 1.64537 0.00000 0.00000 -0.00002 -0.00002 1.64535 D50 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D51 -0.31770 0.00000 0.00000 -0.00002 -0.00002 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D54 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-4.318930D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.226 -DE/DX = 0.0 ! ! R18 R(14,15) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9534 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.507 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1467 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1475 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4947 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9389 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9548 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5071 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4263 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4947 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5071 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9548 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9389 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4263 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1475 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1467 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.507 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.493 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.493 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4929 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6684 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2028 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0339 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5005 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7567 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3857 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6703 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0338 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2725 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2049 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5008 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.984 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8918 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8918 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1241 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.984 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1241 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7568 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3873 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2725 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0338 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5008 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6703 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2049 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7568 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3873 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0339 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6684 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2727 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5005 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2028 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7567 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3857 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393229 0.000000 3 C 2.440263 1.393234 0.000000 4 C 3.290110 2.871578 2.206790 0.000000 5 C 2.871579 2.857026 2.871578 1.393234 0.000000 6 C 2.206798 2.871579 3.290110 2.440263 1.393229 7 H 1.086980 2.150444 3.414718 4.186152 3.495097 8 H 2.125763 1.091123 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091123 10 H 2.468530 3.308714 3.526931 2.743511 2.141904 11 H 2.654265 3.495097 4.186152 3.414718 2.150444 12 H 1.086845 2.141904 2.743511 3.526931 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448988 0.000000 9 H 2.125763 3.818376 3.230056 0.000000 10 H 1.086845 3.042125 4.084431 3.080967 0.000000 11 H 1.086980 2.657060 3.818376 2.448988 1.827517 12 H 2.468530 1.827517 3.080967 4.084431 2.226034 13 H 4.186167 4.294116 2.449012 3.818411 4.518954 14 H 3.526923 3.808684 3.080973 4.084433 3.423031 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049705 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042125 0.000000 13 H 5.049705 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423031 3.042140 2.226030 0.000000 16 H 4.294116 4.518954 2.657106 3.042140 1.827516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422179 3.5667496 2.2801919 1|1| IMPERIAL COLLEGE-CHWS-128|FTS|RB3LYP|6-31G(d)|C6H10|HD1311|11-Feb -2014|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity tempe rature=0.001||Title Card Required||0,1|C,-0.177012,-1.22013,1.103399|C ,0.411778,-0.000001,1.428513|C,-0.177012,1.220133,1.103395|C,-0.177012 ,1.220133,-1.103395|C,0.411778,-0.000001,-1.428513|C,-0.177012,-1.2201 3,-1.103399|H,0.344189,-2.147056,1.32853|H,1.486842,-0.00001,1.615028| H,1.486842,-0.00001,-1.615028|H,-1.260862,-1.30019,-1.113017|H,0.34418 9,-2.147056,-1.32853|H,-1.260862,-1.30019,1.113017|H,0.344177,2.14706, 1.328553|H,-1.260863,1.30018,1.113015|H,-1.260863,1.30018,-1.113015|H, 0.344177,2.14706,-1.328553||Version=EM64W-G09RevD.01|State=1-A'|HF=-23 4.5430931|RMSD=9.422e-009|RMSF=1.906e-006|Dipole=-0.024108,-0.0000072, 0.|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=1.6924976,1.7241257,-3.4166233,- 0.0000149,0.,0.|PG=CS [X(C6H10)]||@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 20:33:57 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1,112=-1000/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(BOAT)B3LYP(G)(0K).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.177012,-1.22013,1.103399 C,0,0.411778,-0.000001,1.428513 C,0,-0.177012,1.220133,1.103395 C,0,-0.177012,1.220133,-1.103395 C,0,0.411778,-0.000001,-1.428513 C,0,-0.177012,-1.22013,-1.103399 H,0,0.344189,-2.147056,1.32853 H,0,1.486842,-0.00001,1.615028 H,0,1.486842,-0.00001,-1.615028 H,0,-1.260862,-1.30019,-1.113017 H,0,0.344189,-2.147056,-1.32853 H,0,-1.260862,-1.30019,1.113017 H,0,0.344177,2.14706,1.328553 H,0,-1.260863,1.30018,1.113015 H,0,-1.260863,1.30018,-1.113015 H,0,0.344177,2.14706,-1.328553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2068 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2068 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.226 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7248 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9397 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9534 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.507 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2692 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1467 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1475 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4947 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7248 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9389 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9548 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5071 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4263 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4947 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5071 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9548 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9389 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7248 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4263 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2692 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1475 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1467 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4945 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.507 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9534 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9397 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7248 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4264 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.493 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.493 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4929 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4929 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1929 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2727 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6684 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2028 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0339 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5005 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9848 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.124 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9848 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.124 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7567 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3857 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1929 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6703 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0338 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2725 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2049 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5008 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.984 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8918 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8918 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1241 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.984 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1241 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7568 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3873 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1929 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2725 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0338 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5008 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6703 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2049 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7568 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3873 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1929 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0339 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6684 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2727 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5005 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2028 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7567 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3857 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393229 0.000000 3 C 2.440263 1.393234 0.000000 4 C 3.290110 2.871578 2.206790 0.000000 5 C 2.871579 2.857026 2.871578 1.393234 0.000000 6 C 2.206798 2.871579 3.290110 2.440263 1.393229 7 H 1.086980 2.150444 3.414718 4.186152 3.495097 8 H 2.125763 1.091123 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091123 10 H 2.468530 3.308714 3.526931 2.743511 2.141904 11 H 2.654265 3.495097 4.186152 3.414718 2.150444 12 H 1.086845 2.141904 2.743511 3.526931 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448988 0.000000 9 H 2.125763 3.818376 3.230056 0.000000 10 H 1.086845 3.042125 4.084431 3.080967 0.000000 11 H 1.086980 2.657060 3.818376 2.448988 1.827517 12 H 2.468530 1.827517 3.080967 4.084431 2.226034 13 H 4.186167 4.294116 2.449012 3.818411 4.518954 14 H 3.526923 3.808684 3.080973 4.084433 3.423031 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049705 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042125 0.000000 13 H 5.049705 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423031 3.042140 2.226030 0.000000 16 H 4.294116 4.518954 2.657106 3.042140 1.827516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422179 3.5667496 2.2801919 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1421386395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(BOAT)B3LYP(G)(0K).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47614 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64808 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79565 0.83968 0.85406 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89974 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01387 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21504 1.21867 1.27791 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53244 1.60698 1.64508 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81252 1.86671 1.89386 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05803 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13694 2.17972 2.25902 2.25986 Alpha virt. eigenvalues -- 2.30128 2.31339 2.35458 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58138 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89333 4.11764 4.27092 4.29063 4.38717 Alpha virt. eigenvalues -- 4.42737 4.53557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092597 0.566546 -0.042818 -0.021187 -0.023304 0.107700 2 C 0.566546 4.723764 0.566540 -0.023304 -0.041553 -0.023304 3 C -0.042818 0.566540 5.092597 0.107708 -0.023304 -0.021187 4 C -0.021187 -0.023304 0.107708 5.092597 0.566540 -0.042818 5 C -0.023304 -0.041553 -0.023304 0.566540 4.723764 0.566546 6 C 0.107700 -0.023304 -0.021187 -0.042818 0.566546 5.092597 7 H 0.364836 -0.025870 0.005211 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054236 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054236 0.377110 -0.054237 10 H -0.013105 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005211 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013105 13 H 0.005211 -0.025870 0.364835 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013106 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013106 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364835 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013105 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054236 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054236 -0.008937 0.005211 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013105 7 H 0.567531 -0.007038 0.000054 0.000861 -0.001470 -0.041539 8 H -0.007038 0.617633 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617633 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575627 -0.041539 -0.003858 11 H -0.001470 0.000054 -0.007038 -0.041539 0.567531 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575627 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013106 -0.007180 4 C -0.007180 -0.013106 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007038 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567531 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567531 Mulliken charges: 1 1 C -0.338315 2 C -0.020190 3 C -0.338315 4 C -0.338315 5 C -0.020190 6 C -0.338315 7 H 0.144295 8 H 0.117064 9 H 0.117064 10 H 0.145582 11 H 0.144295 12 H 0.145582 13 H 0.144295 14 H 0.145582 15 H 0.145582 16 H 0.144295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096875 3 C -0.048437 4 C -0.048437 5 C 0.096875 6 C -0.048437 APT charges: 1 1 C 0.081434 2 C -0.122058 3 C 0.081439 4 C 0.081439 5 C -0.122058 6 C 0.081434 7 H -0.008570 8 H 0.004156 9 H 0.004156 10 H -0.013913 11 H -0.008570 12 H -0.013913 13 H -0.008572 14 H -0.013916 15 H -0.013916 16 H -0.008572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058950 2 C -0.117901 3 C 0.058951 4 C 0.058951 5 C -0.117901 6 C 0.058950 Electronic spatial extent (au): = 605.5642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6114 YY= -35.5689 ZZ= -42.4834 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2765 YY= 2.3190 ZZ= -4.5955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2141 YYY= -0.0001 ZZZ= 0.0000 XYY= 1.5454 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.5303 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8290 YYYY= -319.1209 ZZZZ= -436.1737 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2660 XXZZ= -79.0204 YYZZ= -119.4806 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251421386395D+02 E-N=-9.924316798319D+02 KE= 2.321693711890D+02 Symmetry A' KE= 1.160491771809D+02 Symmetry A" KE= 1.161201940080D+02 Exact polarizability: 55.245 0.000 80.966 0.000 0.000 72.808 Approx polarizability: 81.666 0.000 140.161 0.000 0.000 124.898 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.2985 -8.8434 -0.0010 -0.0010 -0.0007 15.5128 Low frequencies --- 17.6797 135.5932 261.6389 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198084 1.2077671 4.5736067 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -530.2985 135.5371 261.6389 Red. masses -- 9.1569 2.2437 6.7691 Frc consts -- 1.5172 0.0243 0.2730 IR Inten -- 0.3357 0.0000 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.03 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.2748 384.8478 401.5876 Red. masses -- 4.4912 2.0933 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2748 2.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.9211 437.0954 747.3868 Red. masses -- 2.0926 1.8399 1.4067 Frc consts -- 0.2012 0.2071 0.4630 IR Inten -- 0.1510 0.0654 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.11 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.3568 783.0937 831.6096 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6589 1.6988 23.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.8229 960.6326 981.8362 Red. masses -- 1.1887 1.0637 1.2356 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4279 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.27 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.27 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3457 1012.9908 1020.0895 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2450 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.3808 1040.7167 1079.9991 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9106 0.9018 0.9252 IR Inten -- 0.1738 42.6512 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.42 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.42 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2541 1284.8181 1286.6907 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9171 1.3414 2.1200 IR Inten -- 7.2172 0.8661 0.2281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 0.07 0.43 -0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 12 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.18 -0.07 0.43 -0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 25 26 27 A' A" A' Frequencies -- 1293.9485 1305.2345 1447.6980 Red. masses -- 2.0197 1.2586 1.3210 Frc consts -- 1.9923 1.2634 1.6312 IR Inten -- 0.5671 0.0000 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.01 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.01 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.41 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.41 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1238 1542.4863 1556.7078 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3408 5.4713 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.19 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.19 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.19 0.03 -0.34 0.16 -0.03 0.33 -0.16 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.19 0.03 0.34 -0.16 -0.03 0.33 -0.16 -0.02 31 32 33 A' A" A" Frequencies -- 1575.1969 1639.2578 3135.0962 Red. masses -- 1.8793 3.4707 1.0843 Frc consts -- 2.7473 5.4949 6.2792 IR Inten -- 0.2024 0.0000 8.5550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.3008 3147.8657 3151.8432 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1783 6.2131 IR Inten -- 33.3418 0.0000 10.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.3347 3162.9673 3226.1995 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8472 IR Inten -- 31.5433 5.2462 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.33 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.33 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.06 0.19 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.03 0.00 16 1 -0.17 -0.29 0.07 -0.17 -0.28 0.06 -0.19 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.2955 3237.5079 3241.2835 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8460 6.8846 6.8975 IR Inten -- 1.2076 14.5878 48.4563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - Thermochemistry - ------------------- Temperature 0.001 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27030 505.99044 791.48654 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44222 3.56675 2.28019 1 imaginary frequencies ignored. Zero-point vibrational energy 369540.1 (Joules/Mol) 88.32219 (Kcal/Mol) Vibrational temperatures: 195.01 376.44 488.14 553.71 577.79 (Kelvin) 581.15 628.88 1075.32 1106.93 1126.70 1196.50 1244.29 1382.13 1412.64 1423.45 1457.47 1467.68 1492.56 1497.36 1553.88 1555.68 1848.56 1851.26 1861.70 1877.94 2082.91 2100.79 2219.29 2239.75 2266.35 2358.52 4510.70 4515.31 4529.07 4534.79 4542.69 4550.80 4641.78 4643.35 4658.05 4663.48 Zero-point correction= 0.140750 (Hartree/Particle) Thermal correction to Energy= 0.140750 Thermal correction to Enthalpy= 0.140750 Thermal correction to Gibbs Free Energy= 0.140750 Sum of electronic and zero-point Energies= -234.402343 Sum of electronic and thermal Energies= -234.402343 Sum of electronic and thermal Enthalpies= -234.402343 Sum of electronic and thermal Free Energies= -234.402343 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.322 5.962 -34.479 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -10.985 Vibrational 88.322 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.272395 -21.350479 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.886941D-03 -3.052105 -7.027732 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000892 0.000001694 0.000002207 2 6 -0.000005852 0.000000826 -0.000002650 3 6 0.000001730 -0.000003739 0.000001743 4 6 0.000001730 -0.000003739 -0.000001743 5 6 -0.000005852 0.000000826 0.000002650 6 6 0.000000892 0.000001694 -0.000002207 7 1 0.000000072 0.000000877 -0.000000167 8 1 -0.000000187 0.000001003 -0.000001174 9 1 -0.000000187 0.000001003 0.000001174 10 1 0.000001563 0.000000802 0.000001474 11 1 0.000000072 0.000000877 0.000000167 12 1 0.000001563 0.000000802 -0.000001474 13 1 0.000000277 -0.000001209 -0.000001312 14 1 0.000001506 -0.000000254 -0.000001216 15 1 0.000001506 -0.000000254 0.000001216 16 1 0.000000277 -0.000001209 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000001894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006538 RMS 0.000001246 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03039 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01006 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02633 0.02653 0.02869 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05757 0.05827 0.06284 0.06346 0.09648 Eigenvalues --- 0.12038 0.12238 0.16239 0.30649 0.31630 Eigenvalues --- 0.34589 0.34926 0.35773 0.35991 0.35997 Eigenvalues --- 0.36082 0.36112 0.36372 0.37294 0.39965 Eigenvalues --- 0.42965 0.51424 Eigenvectors required to have negative eigenvalues: R7 R2 D16 D53 D34 1 -0.51637 0.51635 -0.15727 0.15727 -0.15727 D44 D50 D6 D24 D40 1 0.15727 -0.11624 0.11624 0.11624 -0.11624 Angle between quadratic step and forces= 65.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.17024 0.00000 0.00000 -0.00002 -0.00002 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17023 0.00000 0.00000 -0.00001 -0.00001 4.17022 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20659 0.00000 0.00000 -0.00007 -0.00007 4.20653 R18 4.20659 0.00000 0.00000 -0.00006 -0.00006 4.20653 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04460 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A10 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A14 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80632 A17 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A18 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A23 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A24 2.04460 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A31 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A32 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A33 1.56194 0.00000 0.00000 0.00001 0.00001 1.56196 A34 1.56194 0.00000 0.00000 0.00001 0.00001 1.56196 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64537 0.00000 0.00000 0.00002 0.00002 -1.64535 D3 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31770 0.00000 0.00000 0.00002 0.00002 0.31772 D5 -0.59400 0.00000 0.00000 0.00002 0.00002 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00000 0.00000 -1.80442 D19 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D20 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D21 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D22 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64535 D23 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D24 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 D27 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D34 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D37 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D38 -1.64537 0.00000 0.00000 0.00001 0.00001 -1.64535 D39 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D40 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D41 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D42 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D45 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D46 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D47 0.59400 0.00000 0.00000 -0.00002 -0.00002 0.59399 D48 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D49 1.64537 0.00000 0.00000 -0.00002 -0.00002 1.64535 D50 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D51 -0.31770 0.00000 0.00000 -0.00002 -0.00002 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D54 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-4.307686D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.226 -DE/DX = 0.0 ! ! R18 R(14,15) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9534 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.507 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1467 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1475 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4947 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9389 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9548 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5071 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4263 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4947 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5071 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9548 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9389 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4263 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1475 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1467 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.507 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.493 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.493 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4929 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6684 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2028 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0339 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5005 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7567 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3857 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6703 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0338 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2725 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2049 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5008 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.984 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8918 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8918 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1241 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.984 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1241 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7568 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3873 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2725 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0338 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5008 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6703 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2049 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7568 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3873 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0339 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6684 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2727 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5005 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2028 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7567 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3857 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-128|Freq|RB3LYP|6-31G(d)|C6H10|HD1311|11-Fe b-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-0.177012,-1.22013,1.103399|C,0.4 11778,-0.000001,1.428513|C,-0.177012,1.220133,1.103395|C,-0.177012,1.2 20133,-1.103395|C,0.411778,-0.000001,-1.428513|C,-0.177012,-1.22013,-1 .103399|H,0.344189,-2.147056,1.32853|H,1.486842,-0.00001,1.615028|H,1. 486842,-0.00001,-1.615028|H,-1.260862,-1.30019,-1.113017|H,0.344189,-2 .147056,-1.32853|H,-1.260862,-1.30019,1.113017|H,0.344177,2.14706,1.32 8553|H,-1.260863,1.30018,1.113015|H,-1.260863,1.30018,-1.113015|H,0.34 4177,2.14706,-1.328553||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.54 30931|RMSD=2.380e-009|RMSF=1.894e-006|ZeroPoint=0.1407504|Thermal=0.14 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SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 20:35:23 2014.